Task 38671101
| Name | test_456-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND7311_0 |
| Workunit | 31613319 |
| Created | 25 Oct 2026, 19:31:52 UTC |
| Sent | 25 Oct 2026, 19:31:59 UTC |
| Report deadline | 30 Oct 2026, 19:31:59 UTC |
| Received | 25 Oct 2026, 21:07:23 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 654841 |
| Run time | 8 min 26 sec |
| CPU time | 7 min 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,325.87 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 710.82 MB |
| Peak swap size | 8.42 GB |
| Peak disk usage | 2.84 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:57:35 (6644): wrapper (7.9.26016): starting
22:57:35 (6644): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
22:57:36 (6644): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:57:36 (6644): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'D:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'D:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "D:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
23:05:18 (6644): C:/Windows/system32/cmd.exe exited; CPU time 425.953125
23:05:18 (6644): app exit status: 0x16
23:05:18 (6644): called boinc_finish(195)
0 bytes in 0 Free Blocks.
576 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 6318293 bytes.
Dumping objects ->
{3835233} normal block at 0x0000022179A50F00, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835222} normal block at 0x0000022179A50BF0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835211} normal block at 0x0000022179A51280, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835200} normal block at 0x0000022179A512F0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835189} normal block at 0x0000022179A513D0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835158} normal block at 0x0000022179AFDF10, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835147} normal block at 0x0000022179A99290, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835144} normal block at 0x0000022177EA8520, 8 bytes long.
Data: < äw! > 00 00 E4 77 21 02 00 00
{3834543} normal block at 0x0000022179A99370, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833946} normal block at 0x0000022177EA8250, 8 bytes long.
Data: < ¨y! > 80 18 A8 79 21 02 00 00
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000022177EAE400, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022177E9C6C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{286} normal block at 0x0000022177EB4C10, 16 bytes long.
Data: <HPëw! > 48 50 EB 77 21 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022177EB4260, 16 bytes long.
Data: < Pëw! > 20 50 EB 77 21 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022177EAF070, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{283} normal block at 0x0000022177EB49E0, 16 bytes long.
Data: <øOëw! > F8 4F EB 77 21 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022177EB3E50, 16 bytes long.
Data: <ÐOëw! > D0 4F EB 77 21 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022177EB4990, 16 bytes long.
Data: <¨Oëw! > A8 4F EB 77 21 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022177EB4B70, 16 bytes long.
Data: < Oëw! > 80 4F EB 77 21 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022177EAFC30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{278} normal block at 0x0000022177EB4210, 16 bytes long.
Data: <XÆéw! > 58 C6 E9 77 21 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022177EAE8F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{276} normal block at 0x0000022177EB4530, 16 bytes long.
Data: <0Æéw! > 30 C6 E9 77 21 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022177EB4490, 16 bytes long.
Data: < Æéw! > 08 C6 E9 77 21 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022177EB4B20, 16 bytes long.
Data: <àÅéw! > E0 C5 E9 77 21 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022177EB4A80, 16 bytes long.
Data: <¸Åéw! > B8 C5 E9 77 21 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022177EB3F40, 16 bytes long.
Data: < Åéw! > 90 C5 E9 77 21 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022177EB4080, 16 bytes long.
Data: <hÅéw! > 68 C5 E9 77 21 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022177EAE5F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{268} normal block at 0x0000022177EB4A30, 16 bytes long.
Data: <@Åéw! > 40 C5 E9 77 21 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022177E9C540, 320 bytes long.
Data: <0Jëw! ðåêw! > 30 4A EB 77 21 02 00 00 F0 E5 EA 77 21 02 00 00
{266} normal block at 0x0000022177EB41C0, 16 bytes long.
Data: <`Oëw! > 60 4F EB 77 21 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022177EB42B0, 16 bytes long.
Data: <8Oëw! > 38 4F EB 77 21 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022177EAE590, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{263} normal block at 0x0000022177EB40D0, 16 bytes long.
Data: < Oëw! > 10 4F EB 77 21 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022177EAF250, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{261} normal block at 0x0000022177EB4120, 16 bytes long.
Data: <XNëw! > 58 4E EB 77 21 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022177EB4440, 16 bytes long.
Data: <0Nëw! > 30 4E EB 77 21 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022177EB3E00, 16 bytes long.
Data: < Nëw! > 08 4E EB 77 21 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000022177EB43A0, 16 bytes long.
Data: <àMëw! > E0 4D EB 77 21 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000022177EB43F0, 16 bytes long.
Data: <¸Mëw! > B8 4D EB 77 21 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000022177EB4170, 16 bytes long.
Data: < Mëw! > 90 4D EB 77 21 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000022177EB4030, 16 bytes long.
Data: <Àûêw! > C0 FB EA 77 21 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000022177EAFBC0, 40 bytes long.
Data: <0@ëw! ߯y! > 30 40 EB 77 21 02 00 00 10 DF AF 79 21 02 00 00
{252} normal block at 0x0000022177EB45D0, 16 bytes long.
Data: <pMëw! > 70 4D EB 77 21 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x0000022177EB3D60, 16 bytes long.
Data: <HMëw! > 48 4D EB 77 21 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000022177EAF430, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{249} normal block at 0x0000022177EB3DB0, 16 bytes long.
Data: < Mëw! > 20 4D EB 77 21 02 00 00 00 00 00 00 00 00 00 00
{248} normal block at 0x0000022177EB4D20, 992 bytes long.
Data: <°=ëw! 0ôêw! > B0 3D EB 77 21 02 00 00 30 F4 EA 77 21 02 00 00
{84} normal block at 0x0000022177EAE890, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{83} normal block at 0x0000022177EA84D0, 16 bytes long.
Data: <Pûêw! > 50 FB EA 77 21 02 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x0000022177EAFB50, 40 bytes long.
Data: <Єêw! èêw! > D0 84 EA 77 21 02 00 00 90 E8 EA 77 21 02 00 00
{61} normal block at 0x0000022177EA8160, 16 bytes long.
Data: < êw§ö > 80 EA 77 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000022177EA8110, 16 bytes long.
Data: <@éw§ö > 40 E9 77 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000022177EA80C0, 16 bytes long.
Data: <øWt§ö > F8 57 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000022177EA85C0, 16 bytes long.
Data: <ØWt§ö > D8 57 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000022177EA8020, 16 bytes long.
Data: <P t§ö > 50 04 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000022177EA8CF0, 16 bytes long.
Data: <0 t§ö > 30 04 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000022177EA87A0, 16 bytes long.
Data: <à t§ö > E0 02 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000022177EA8C50, 16 bytes long.
Data: < t§ö > 10 04 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x0000022177EA8F70, 16 bytes long.
Data: <p t§ö > 70 04 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x0000022177EA8F20, 16 bytes long.
Data: < Àr§ö > 18 C0 72 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra